tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate

C18H26FNO5S — CID 11069129

IUPACtert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](COS(C)(=O)=O)C1
InChIInChI=1S/C18H26FNO5S/c1-18(2,3)25-17(21)20-10-9-16(13-5-7-15(19)8-6-13)14(11-20)12-24-26(4,22)23/h5-8,14,16H,9-12H2,1-4H3/t14-,16-/m1/s1
InChIKeyNCJFSYKSJPMMLI-GDBMZVCRSA-N
MW387.47 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate

tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate (PubChem CID 11069129) has the molecular formula C18H26FNO5S and a molecular weight of 387.47 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
PubChem CID11069129
Molecular FormulaC18H26FNO5S
Molecular Weight387.47 g/mol
Exact Mass387.15
IUPAC Nametert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](COS(C)(=O)=O)C1
InChIInChI=1S/C18H26FNO5S/c1-18(2,3)25-17(21)20-10-9-16(13-5-7-15(19)8-6-13)14(11-20)12-24-26(4,22)23/h5-8,14,16H,9-12H2,1-4H3/t14-,16-/m1/s1
InChIKeyNCJFSYKSJPMMLI-GDBMZVCRSA-N
XLogP3.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate (CID 11069129) is tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](COS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The InChIKey is NCJFSYKSJPMMLI-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H26FNO5S/c1-18(2,3)25-17(21)20-10-9-16(13-5-7-15(19)8-6-13)14(11-20)12-24-26(4,22)23/h5-8,14,16H,9-12H2,1-4H3/t14-,16-/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate has a molecular weight of 387.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 11069129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).